Information card for entry 4131655

Structure parameters

• Formula: C42 H44 B2 F4 N4
• Calculated formula: C42 H44 B2 F4 N4
• SMILES: [B]1(F)(F)[n]2c(ccc2=C(c2ccc(cc2)CC(C)C)c2ccc(n12)C)CCc1ccc2C(c3ccc(cc3)CC(C)C)=c3ccc(C)[n]3[B](F)(F)n12
• Title of publication: Ethylene-Bridged Oligo-BODIPYs: Access to Intramolecular J-Aggregates and Superfluorophores.
• Authors of publication: Patalag, Lukas J.; Ho, Luong Phong; Jones, Peter G.; Werz, Daniel B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 42
• Pages of publication: 15104 - 15113
• a: 7.5627 ± 0.0004 Å
• b: 10.9924 ± 0.0006 Å
• c: 11.4757 ± 0.0006 Å
• α: 71.452 ± 0.005°
• β: 79.688 ± 0.004°
• γ: 78.015 ± 0.005°
• Cell volume: 878.15 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No